GENERAL INFO

Title: 000072409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 4 O 3 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1190.61056719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1106 -1.3814 -0.9555 14.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1730 -101.2873 -102.6628 7.0735 2.8279 1.5601

JOB |

Energies

Energy Value Units
SCF Done: -1190.61055592 Eh
Zero-point correction 0.196362 Eh
Thermal correction to Energy 0.210743 Eh
Thermal correction to Enthalpy 0.211687 Eh
Thermal correction to Gibbs Free Energy 0.154633 Eh
Sum of electronic and zero-point Energies -1190.414193 Eh
Sum of electronic and thermal Energies -1190.399813 Eh
Sum of electronic and thermal Enthalpies -1190.398869 Eh
Sum of electronic and thermal Free Energies -1190.455923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1978 -0.3486 -0.4922 14.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1132 -100.6683 -102.3420 4.5064 2.4636 1.9973

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